Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
Abstract A quantum chemistry study of the first singlet ( S 1 ) and triplet ( T 1 ) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum E...
Saved in:
Published in | npj computational materials Vol. 7; no. 1; pp. 1 - 9 |
---|---|
Main Authors | , , , , , , , , , |
Format | Journal Article |
Language | English |
Published |
London
Nature Publishing Group
20.05.2021
Nature Portfolio |
Subjects | |
Online Access | Get full text |
Cover
Loading…
Abstract | Abstract
A quantum chemistry study of the first singlet (
S
1
) and triplet (
T
1
) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between
S
1
and
T
1
(Δ
E
S
T
) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of Δ
E
S
T
predicted by quantum simulations and those found in experiments. |
---|---|
AbstractList | A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 (ΔEST) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔEST predicted by quantum simulations and those found in experiments. Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S 1 and T 1 (ΔE S T ) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔE S T predicted by quantum simulations and those found in experiments. Abstract A quantum chemistry study of the first singlet ( S 1 ) and triplet ( T 1 ) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S 1 and T 1 (Δ E S T ) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of Δ E S T predicted by quantum simulations and those found in experiments. |
ArticleNumber | 70 |
Author | Gao, Qi Jones, Gavin O. Yamamoto, Naoki Kobayashi, Takao Watanabe, Eriko Ohnishi, Yu-ya Motta, Mario Sugawara, Michihiko Nakamura, Hajime Watanabe, Hiroshi C. |
Author_xml | – sequence: 1 givenname: Qi orcidid: 0000-0001-7528-1562 surname: Gao fullname: Gao, Qi – sequence: 2 givenname: Gavin O. orcidid: 0000-0003-1528-6438 surname: Jones fullname: Jones, Gavin O. – sequence: 3 givenname: Mario surname: Motta fullname: Motta, Mario – sequence: 4 givenname: Michihiko surname: Sugawara fullname: Sugawara, Michihiko – sequence: 5 givenname: Hiroshi C. orcidid: 0000-0003-4379-8633 surname: Watanabe fullname: Watanabe, Hiroshi C. – sequence: 6 givenname: Takao surname: Kobayashi fullname: Kobayashi, Takao – sequence: 7 givenname: Eriko surname: Watanabe fullname: Watanabe, Eriko – sequence: 8 givenname: Yu-ya surname: Ohnishi fullname: Ohnishi, Yu-ya – sequence: 9 givenname: Hajime surname: Nakamura fullname: Nakamura, Hajime – sequence: 10 givenname: Naoki surname: Yamamoto fullname: Yamamoto, Naoki |
BookMark | eNpNkc1O3TAQhS0EEpTyAl1Z6jrtxD-JvbyihSIhdUPX1sSxb32VawfbqUqfvoFUhdUZzRydGc33jpzGFB0hH1r41AJXn4toJRMNsLYBkAKa7oRcMJB9w3UHp2_qc3JVygEAWs0UE3BBfu_meQoWa0ix0OTp44KxLkdq03Feaoh76lOmIf5ypYb9q89NztacYrC0ZowlbJMQ6fzTxaepLJNPqzYW84B_0uTow-7LDXXHUKvL5T058zgVd_VPL8mPm68P19-a---3d9e7-8YK2dYGO9uiRukVl70aHdMjh8H7wWnkSvhBj2PfD-hBuFEK4RGhV1agd1or0PyS3G25Y8KDmXM4Yn4yCYN5aaS8N5hrsJMzgKP2AMq2YhAgUA_cc-YUh9GKQXVr1scta87pcVkfYg5pyXE93zDJtNSqZ7C62OayOZWSnf-_tQXzDMxswMwKzLwAMx3_Cy5hjdQ |
CitedBy_id | crossref_primary_10_1103_PhysRevA_105_062421 crossref_primary_10_1116_5_0091144 crossref_primary_10_1021_acs_cgd_2c00113 crossref_primary_10_1021_acs_jctc_3c00527 crossref_primary_10_1103_PhysRevResearch_4_013173 crossref_primary_10_1039_D3CP03520D crossref_primary_10_1021_acs_jctc_3c00886 crossref_primary_10_1186_s41313_021_00032_6 crossref_primary_10_1103_PhysRevResearch_4_033110 crossref_primary_10_1002_wcms_1580 crossref_primary_10_3390_batteries8050043 crossref_primary_10_1038_s41524_023_00965_1 crossref_primary_10_1088_2516_1075_ad3592 crossref_primary_10_1103_PhysRevA_108_022814 crossref_primary_10_1021_acs_jctc_3c00319 crossref_primary_10_1021_acs_jpca_3c07429 crossref_primary_10_1088_2516_1075_ace86d crossref_primary_10_1103_PhysRevResearch_5_043136 crossref_primary_10_1021_acsomega_2c01053 crossref_primary_10_1103_PhysRevResearch_5_043054 crossref_primary_10_1021_acs_jctc_3c00851 crossref_primary_10_1039_D3CP05495K crossref_primary_10_1021_acs_jctc_3c00731 crossref_primary_10_1103_PhysRevResearch_6_023300 crossref_primary_10_1007_s00500_022_07037_4 crossref_primary_10_1088_1367_2630_ad2c3b crossref_primary_10_1002_chem_202102766 crossref_primary_10_1109_TQE_2023_3286411 crossref_primary_10_1103_PhysRevA_106_022404 crossref_primary_10_1039_D1CS01184G crossref_primary_10_1103_PhysRevC_107_044308 crossref_primary_10_1088_2058_9565_ad4583 crossref_primary_10_34133_icomputing_0037 |
Cites_doi | 10.1038/nature11687 10.1103/PhysRevResearch.2.043140 10.1021/jacs.7b10257 10.1038/s41534-019-0167-6 10.1021/ja306538w 10.1126/science.1113479 10.1103/PhysRevA.103.042605 10.1103/PhysRevA.103.012420 10.1002/wcms.1340 10.1021/ct200651r 10.1109/CDC.1998.761833 10.3390/molecules25041006 10.1002/adma.201605444 10.1038/nphys3029 10.1039/C6TC05075A 10.1038/s41567-020-0932-7 10.1103/PhysRevLett.83.5162 10.1021/acs.jpca.0c09530 10.1063/1.458814 10.1016/S0009-2614(98)00316-9 10.1021/acs.jctc.6b00426 10.1063/1.3558906 10.1038/nature23879 10.1103/PhysRevResearch.1.033062 10.1038/ncomms5213 10.1002/anie.201402992 10.1006/aphy.2002.6254 10.1103/PhysRevLett.122.230401 10.22331/q-2019-07-01-156 10.1038/nphoton.2014.12 10.5281/zenodo.2562111 10.1038/natrevmats.2018.20 10.1021/acs.chemmater.9b01601 10.1021/acs.jctc.9b00236 10.1038/s41586-019-1040-7 10.1103/RevModPhys.32.335 10.1021/ct200461y |
ContentType | Journal Article |
Copyright | The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. |
Copyright_xml | – notice: The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. |
DBID | AAYXX CITATION 3V. 7X7 7XB 8FE 8FG 8FH 8FI 8FJ 8FK ABJCF ABUWG AFKRA AZQEC BBNVY BENPR BGLVJ BHPHI CCPQU D1I DWQXO FYUFA GHDGH GNUQQ HCIFZ K9. KB. LK8 M0S M7P PDBOC PIMPY PQEST PQQKQ PQUKI PRINS DOA |
DOI | 10.1038/s41524-021-00540-6 |
DatabaseName | CrossRef ProQuest Central (Corporate) Health & Medical Collection ProQuest Central (purchase pre-March 2016) ProQuest SciTech Collection ProQuest Technology Collection ProQuest Natural Science Collection Hospital Premium Collection Hospital Premium Collection (Alumni Edition) ProQuest Central (Alumni) (purchase pre-March 2016) Materials Science & Engineering Collection ProQuest Central (Alumni) ProQuest Central ProQuest Central Essentials Biological Science Collection ProQuest Central Technology Collection Natural Science Collection ProQuest One Community College ProQuest Materials Science Collection ProQuest Central Korea Health Research Premium Collection Health Research Premium Collection (Alumni) ProQuest Central Student SciTech Premium Collection (Proquest) (PQ_SDU_P3) ProQuest Health & Medical Complete (Alumni) Materials Science Database Biological Sciences Health & Medical Collection (Alumni Edition) Biological Science Database Materials Science Collection Publicly Available Content Database ProQuest One Academic Eastern Edition (DO NOT USE) ProQuest One Academic ProQuest One Academic UKI Edition ProQuest Central China Directory of Open Access Journals |
DatabaseTitle | CrossRef Publicly Available Content Database ProQuest Central Student Technology Collection ProQuest Central Essentials Materials Science Collection ProQuest Health & Medical Complete (Alumni) ProQuest Central (Alumni Edition) SciTech Premium Collection ProQuest One Community College ProQuest Natural Science Collection ProQuest Central China ProQuest Central Health Research Premium Collection Health and Medicine Complete (Alumni Edition) Natural Science Collection ProQuest Central Korea Biological Science Collection Materials Science Database ProQuest Materials Science Collection ProQuest Biological Science Collection ProQuest One Academic Eastern Edition ProQuest Hospital Collection ProQuest Technology Collection Health Research Premium Collection (Alumni) Biological Science Database ProQuest SciTech Collection ProQuest Hospital Collection (Alumni) ProQuest Health & Medical Complete ProQuest One Academic UKI Edition Materials Science & Engineering Collection ProQuest One Academic ProQuest Central (Alumni) |
DatabaseTitleList | Publicly Available Content Database CrossRef |
Database_xml | – sequence: 1 dbid: DOA name: Directory of Open Access Journals url: https://www.doaj.org/ sourceTypes: Open Website – sequence: 2 dbid: 8FG name: ProQuest Technology Collection url: https://search.proquest.com/technologycollection1 sourceTypes: Aggregation Database |
DeliveryMethod | fulltext_linktorsrc |
Discipline | Engineering |
EISSN | 2057-3960 |
EndPage | 9 |
ExternalDocumentID | oai_doaj_org_article_0ad9f008c14b404a9b3f32e830dc4b86 10_1038_s41524_021_00540_6 |
GroupedDBID | 0R~ 3V. 5VS 7X7 8FE 8FG 8FH 8FI 8FJ AAJSJ AAYXX ABJCF ABUWG ACGFS ACSMW ADBBV AFKRA AJTQC ALIPV ALMA_UNASSIGNED_HOLDINGS ARCSS BBNVY BCNDV BENPR BGLVJ BHPHI BPHCQ BVXVI C6C CCPQU CITATION D1I EBLON EBS FYUFA GROUPED_DOAJ HCIFZ HMCUK KB. KQ8 LK8 M7P M~E NAO NO~ OK1 PDBOC PIMPY PQQKQ PROAC RNT SNYQT UKHRP 7XB 8FK AZQEC DWQXO GNUQQ K9. PQEST PQUKI PRINS AAADF AFGXO |
ID | FETCH-LOGICAL-c451t-a6c1a9a5f83578de29d30bffbe9a384fb9dd77baf04ed544faa078c4afe998093 |
IEDL.DBID | DOA |
ISSN | 2057-3960 |
IngestDate | Thu Jul 04 21:08:30 EDT 2024 Fri Sep 13 08:18:49 EDT 2024 Fri Aug 23 02:05:46 EDT 2024 |
IsDoiOpenAccess | true |
IsOpenAccess | true |
IsPeerReviewed | true |
IsScholarly | true |
Issue | 1 |
Language | English |
LinkModel | DirectLink |
MergedId | FETCHMERGED-LOGICAL-c451t-a6c1a9a5f83578de29d30bffbe9a384fb9dd77baf04ed544faa078c4afe998093 |
ORCID | 0000-0003-1528-6438 0000-0001-7528-1562 0000-0003-4379-8633 |
OpenAccessLink | https://doaj.org/article/0ad9f008c14b404a9b3f32e830dc4b86 |
PQID | 2529598720 |
PQPubID | 2041924 |
PageCount | 9 |
ParticipantIDs | doaj_primary_oai_doaj_org_article_0ad9f008c14b404a9b3f32e830dc4b86 proquest_journals_2529598720 crossref_primary_10_1038_s41524_021_00540_6 |
PublicationCentury | 2000 |
PublicationDate | 2021-05-20 |
PublicationDateYYYYMMDD | 2021-05-20 |
PublicationDate_xml | – month: 05 year: 2021 text: 2021-05-20 day: 20 |
PublicationDecade | 2020 |
PublicationPlace | London |
PublicationPlace_xml | – name: London |
PublicationTitle | npj computational materials |
PublicationYear | 2021 |
Publisher | Nature Publishing Group Nature Portfolio |
Publisher_xml | – name: Nature Publishing Group – name: Nature Portfolio |
References | SB Bravyi (540_CR35) 2002; 298 SY Lee (540_CR11) 2014; 53 A Endo (540_CR21) 2011; 98 540_CR36 540_CR39 540_CR38 DS Abrams (540_CR2) 1999; 83 Q Zhang (540_CR10) 2012; 134 S Shao (540_CR18) 2017; 139 R LaRose (540_CR26) 2019; 5 RM Parrish (540_CR23) 2019; 122 A Aspuru-Guzik (540_CR3) 2005; 309 H Koch (540_CR27) 1990; 93 M Kühn (540_CR1) 2019; 15 O Higgott (540_CR8) 2019; 3 J Sanz-Rodrigo (540_CR19) 2020; 25 540_CR20 540_CR41 A Peruzzo (540_CR4) 2014; 5 Q Gao (540_CR6) 2021; 125 540_CR28 P de Silva (540_CR16) 2019; 31 D Hait (540_CR17) 2016; 12 S Lloyd (540_CR25) 2014; 10 PJ Ollitrault (540_CR7) 2020; 2 Y Olivier (540_CR15) 2017; 5 H-Y Huang (540_CR29) 2020; 16 MJ Peach (540_CR34) 2011; 7 KM Nakanishi (540_CR22) 2019; 1 MY Wong (540_CR13) 2017; 29 R McWeeny (540_CR24) 1960; 32 Q Sun (540_CR37) 2018; 8 Q Zhang (540_CR12) 2014; 8 A Kandala (540_CR42) 2019; 567 A Savin (540_CR33) 1998; 288 A Kandala (540_CR5) 2017; 549 Y Liu (540_CR14) 2018; 3 F Trani (540_CR32) 2011; 7 JC Spall (540_CR40) 1998; 19 H Uoyama (540_CR9) 2012; 492 540_CR31 SE Smart (540_CR30) 2021; 103 |
References_xml | – volume: 492 start-page: 234 year: 2012 ident: 540_CR9 publication-title: Nature doi: 10.1038/nature11687 contributor: fullname: H Uoyama – ident: 540_CR38 – volume: 2 start-page: 043140 year: 2020 ident: 540_CR7 publication-title: Phys. Rev. Res. doi: 10.1103/PhysRevResearch.2.043140 contributor: fullname: PJ Ollitrault – volume: 139 start-page: 17739 year: 2017 ident: 540_CR18 publication-title: J. Am. Chem. Soc. doi: 10.1021/jacs.7b10257 contributor: fullname: S Shao – volume: 5 start-page: 1 year: 2019 ident: 540_CR26 publication-title: npj Quantum Inf doi: 10.1038/s41534-019-0167-6 contributor: fullname: R LaRose – volume: 134 start-page: 14706 year: 2012 ident: 540_CR10 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja306538w contributor: fullname: Q Zhang – volume: 309 start-page: 1704 year: 2005 ident: 540_CR3 publication-title: Science doi: 10.1126/science.1113479 contributor: fullname: A Aspuru-Guzik – ident: 540_CR28 doi: 10.1103/PhysRevA.103.042605 – volume: 103 start-page: 012420 year: 2021 ident: 540_CR30 publication-title: Phys. Rev. A doi: 10.1103/PhysRevA.103.012420 contributor: fullname: SE Smart – volume: 8 start-page: e1340 year: 2018 ident: 540_CR37 publication-title: WIRES Comput. Mol. Sci doi: 10.1002/wcms.1340 contributor: fullname: Q Sun – volume: 7 start-page: 3578 year: 2011 ident: 540_CR34 publication-title: J. Chem. Theory Comput doi: 10.1021/ct200651r contributor: fullname: MJ Peach – ident: 540_CR41 doi: 10.1109/CDC.1998.761833 – volume: 25 start-page: 1006 year: 2020 ident: 540_CR19 publication-title: Molecules doi: 10.3390/molecules25041006 contributor: fullname: J Sanz-Rodrigo – volume: 29 start-page: 1605444 year: 2017 ident: 540_CR13 publication-title: Adv. Mater doi: 10.1002/adma.201605444 contributor: fullname: MY Wong – volume: 10 start-page: 631 year: 2014 ident: 540_CR25 publication-title: Nat. Phys. doi: 10.1038/nphys3029 contributor: fullname: S Lloyd – volume: 5 start-page: 5718 year: 2017 ident: 540_CR15 publication-title: J. Mater. Chem. C doi: 10.1039/C6TC05075A contributor: fullname: Y Olivier – volume: 16 start-page: 1050 year: 2020 ident: 540_CR29 publication-title: Nat. Phys. doi: 10.1038/s41567-020-0932-7 contributor: fullname: H-Y Huang – volume: 83 start-page: 5162 year: 1999 ident: 540_CR2 publication-title: Phys. Rev. Lett doi: 10.1103/PhysRevLett.83.5162 contributor: fullname: DS Abrams – volume: 125 start-page: 1827 year: 2021 ident: 540_CR6 publication-title: J. Phys. Chem. A doi: 10.1021/acs.jpca.0c09530 contributor: fullname: Q Gao – volume: 93 start-page: 3333 year: 1990 ident: 540_CR27 publication-title: J. Chem. Phys doi: 10.1063/1.458814 contributor: fullname: H Koch – ident: 540_CR39 – volume: 19 start-page: 482 year: 1998 ident: 540_CR40 publication-title: Johns Hopkins APL Tech. Dig. contributor: fullname: JC Spall – volume: 288 start-page: 391 year: 1998 ident: 540_CR33 publication-title: Chem. Phys. Lett doi: 10.1016/S0009-2614(98)00316-9 contributor: fullname: A Savin – volume: 12 start-page: 3353 year: 2016 ident: 540_CR17 publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.6b00426 contributor: fullname: D Hait – volume: 98 start-page: 42 year: 2011 ident: 540_CR21 publication-title: Appl. Phys. Lett doi: 10.1063/1.3558906 contributor: fullname: A Endo – volume: 549 start-page: 242 year: 2017 ident: 540_CR5 publication-title: Nature doi: 10.1038/nature23879 contributor: fullname: A Kandala – volume: 1 start-page: 033062 year: 2019 ident: 540_CR22 publication-title: Phys. Rev. Res. doi: 10.1103/PhysRevResearch.1.033062 contributor: fullname: KM Nakanishi – volume: 5 start-page: 1 year: 2014 ident: 540_CR4 publication-title: Nat. Commun doi: 10.1038/ncomms5213 contributor: fullname: A Peruzzo – ident: 540_CR20 – volume: 53 start-page: 6402 year: 2014 ident: 540_CR11 publication-title: Angew. Chem. Int. doi: 10.1002/anie.201402992 contributor: fullname: SY Lee – volume: 298 start-page: 210 year: 2002 ident: 540_CR35 publication-title: Ann. Phys. doi: 10.1006/aphy.2002.6254 contributor: fullname: SB Bravyi – volume: 122 start-page: 230401 year: 2019 ident: 540_CR23 publication-title: Phys. Rev. Lett doi: 10.1103/PhysRevLett.122.230401 contributor: fullname: RM Parrish – volume: 3 start-page: 156 year: 2019 ident: 540_CR8 publication-title: Quantum doi: 10.22331/q-2019-07-01-156 contributor: fullname: O Higgott – volume: 8 start-page: 326 year: 2014 ident: 540_CR12 publication-title: Nat. Photonics doi: 10.1038/nphoton.2014.12 contributor: fullname: Q Zhang – ident: 540_CR36 doi: 10.5281/zenodo.2562111 – volume: 3 start-page: 1 year: 2018 ident: 540_CR14 publication-title: Nat. Rev. Mater. doi: 10.1038/natrevmats.2018.20 contributor: fullname: Y Liu – volume: 31 start-page: 6995 year: 2019 ident: 540_CR16 publication-title: Chem. Mater. doi: 10.1021/acs.chemmater.9b01601 contributor: fullname: P de Silva – ident: 540_CR31 – volume: 15 start-page: 4764 year: 2019 ident: 540_CR1 publication-title: J. Chem. Theory Comput doi: 10.1021/acs.jctc.9b00236 contributor: fullname: M Kühn – volume: 567 start-page: 491 year: 2019 ident: 540_CR42 publication-title: Nature doi: 10.1038/s41586-019-1040-7 contributor: fullname: A Kandala – volume: 32 start-page: 335 year: 1960 ident: 540_CR24 publication-title: Rev. Mod. Phys. doi: 10.1103/RevModPhys.32.335 contributor: fullname: R McWeeny – volume: 7 start-page: 3304 year: 2011 ident: 540_CR32 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct200461y contributor: fullname: F Trani |
SSID | ssj0001928240 |
Score | 2.441409 |
Snippet | Abstract
A quantum chemistry study of the first singlet (
S
1
) and triplet (
T
1
) excited states of phenylsulfonyl-carbazole compounds, proposed as useful... A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally... Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful... |
SourceID | doaj proquest crossref |
SourceType | Open Website Aggregation Database |
StartPage | 1 |
SubjectTerms | Algorithms Carbazole Carbazoles Emitters Energy value Excitation Flight simulators Fluorescence Molecular orbitals Organic light emitting diodes Quantum chemistry Quantum computing Simulation |
SummonAdditionalLinks | – databaseName: ProQuest Central dbid: BENPR link: http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV3fSxwxEA5WX-yDtFap1pY89K2Ey26y2eSpnK3HUahIUfAt5KcI5616e2D713cmt9ezFPq4u8M-TJKZbzIz3xDyMTulog6KNY1omXSpZobLyJQG9K5TcJXAfufv52p6Jb9dN9dbZLruhcGyyrVNLIY6dgHvyEc1ZqQgQK75yHm8BQj96PP9A8P5UZhnHYZpvCA7dSUxYbtzenZ-8WNz32IguJB86JvhQo8W6LskwxqFAlyY-ss3FQr_fyx0cTuTV2RvwIt0vFrg12QrzffJy2csgm_I0_hZEpp2mT4sQV3LOxrKxAaQoYBM6e2GUWOQ24zAoT26rFX1FghSLPz6OVssZxkL11nApMSvbpbo5fjrhKa720LKeUCuJmeXX6ZsGKjAgmyqnjkVKmdckzVy3MRUmyi4z9kn44SW2ZsY29a7zGWKjZTZOUAQQbqcICrjRhyS7Xk3T28JFfDMI2C_oAHTKKW9cL5NleYBAijVHpFPa1Xa-xVvhi35bqHtSvEWFG-L4q06Iqeo7T-SyHldXnSPN3Y4Qpa7aDJAllBJL7l0xoss6qQFj0F6DT85Wa-VHQ7iwm62zfH_P78ju3XZCg0YjhOy3T8u03vAG73_MGyl35A817A priority: 102 providerName: ProQuest |
Title | Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters |
URI | https://www.proquest.com/docview/2529598720/abstract/ https://doaj.org/article/0ad9f008c14b404a9b3f32e830dc4b86 |
Volume | 7 |
hasFullText | 1 |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwrV1LT9wwELYovbSHCkorlsfKh94qCyd2HPsYHgtaqQgVkPZm-SmB9gHsrtT21zN2AmzFgQuXRLFGSvSN4_msGX-D0I9ohPDSCVJVrCbchJIoyj0REti7DM4ULJ13_nUuzq75cFSNVlp9pZqwVh64Be6AGq8iBCpXcMspN8qyyMogGfWOW9mKbRfVymbqtuUtEmJVd0qGMnkwT5GKk1SRkGkKEf9FoizY_2o9zkFmsIG-dOwQN-1XbaK1MP2KPq9oBm6hP81KyhnPIr5fAjjLCXa5PwPYYOCh-OZFP6Oze2l4gxcpQLW1WmCIU5nX3_F8OY6pTJ24lIL4NxsHfNUcD3CY3GQJzm_oenBydXRGuvYJxPGqWBAjXGGUqaJMijY-lMozamO0QRkmebTK-7q2JlIefMV5NAb4guMmBtiDUcW-o_XpbBq2EWbwTD0wPSeBwQghLTO2DoWkDrZLou6hn09Q6rtWJUPn7DaTugVeA_A6A69FDx0mtJ8tk8J1HgC_687v-i2_99Dek69099vNdZnSlkrWJd15j3fsok9lnjAVLCZ7aH3xsAz7wEEWto8-1KMarnJw2kcfm2Z4OYT74cn5xe9-noqPzP_f8Q |
link.rule.ids | 315,786,790,870,2115,12083,12792,21416,27957,27958,31754,33408,33779,43345,43635,43840,74102,74392,74659 |
linkProvider | Directory of Open Access Journals |
linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1LbxMxELagHIAD4ikKBXzghqx617Ne-4TCIwrQ9pRKuVl-okpptm0SifbXM3YcUoTEcXdHexiPZ77xjL8h5H2yUgblJes60TOwsWWaQ2BSIXpX0dtG5PvOxydycgrfZ92sHrgta1vl1icWRx0Gn8_ID9tckcIEueUfLy5ZnhqVq6t1hMZdcg-EgNzS18_63RmLxoQCeL0rw4U6XOZ4BSz3JRSwwuRf8ajQ9v_jlUuoGT8mjypGpKPNoj4hd-LiKXl4iznwGfk1ulV4pkOil2tU0fqc-jKlAWUoolF6tmPRqHK7sTd0lcPUpmMLBWlu9rqeL9fzlJvVmc-FiJthHul09GVM4_lZIeJ8Tk7HX6efJ6wOUWAeumbFrPSN1bZLKvPahNjqILhLyUVthYLkdAh972ziEEMHkKxF1ODBpoiZGNfiBdlbDIv4klCBzzwg3vMKcYyUygnr-tgo7jFpkv0--bBVpbnYcGWYUuMWymwUb1DxpijeyH3yKWv7j2TmuS4vhqufpm4bw23QCWGKb8ABB6udSKKNSvDgwSn8ycF2rUzdfEuzM5VX___8jtyfTI-PzNG3kx-vyYO2mEWHjuOA7K2u1vEN4o2Ve1uM6jfYAtV9 |
linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwfV1LTxsxELZaKqH2gFooIoW2PnCrrHjXXq99QgEa0RfqAaTcLD8RUshCHhL01zN2nIYKqcfdHe1hPJ75xvN5BqHDaITw0gnSNKwl3ISaKMo9ERLQuwzOVCzdd_51Ls4u-fdRMyr8p1mhVa58YnbUvnPpjLxfp4oUJMg17cdCi_h9Ojy6vSNpglSqtJZxGi_RK4iSNE0zaEft-rxFQXLBabk3Q5nsz1Ls4iRxFDJwIeKf2JRb-D_z0DnsDN-irYIX8WC5wO_QizDZRm-edBHcQfeDJ0Vo3EV8twB1LW6wyxMbQAYDMsXX644aRW49AgfPU8hasrdAECfi18N4thjHRFwnLhUl_nTjgC8Gp0Mcbq5zU8736HL49eLkjJSBCsTxppoTI1xllGmiTD1ufKiVZ9TGaIMyTPJolfdta02kPPiG82gMIAjHTQyQlVHFdtHGpJuEPYQZPFMP2M9JwDRCSMuMbUMlqYMESrQ99GWlSn277Juhc72bSb1UvAbF66x4LXroOGn7r2TqeZ1fdNMrXbaQpsarCJDFVdxyyo2yLLI6SEa941bCTw5Wa6XLRpzptdl8-P_nz2gT7En__Hb-Yx-9rrNVNOBDDtDGfLoIHwF6zO2nbFOPh4nZqQ |
openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Applications+of+quantum+computing+for+investigations+of+electronic+transitions+in+phenylsulfonyl-carbazole+TADF+emitters&rft.jtitle=npj+computational+materials&rft.au=Qi+Gao&rft.au=Gavin+O.+Jones&rft.au=Mario+Motta&rft.au=Michihiko+Sugawara&rft.date=2021-05-20&rft.pub=Nature+Portfolio&rft.eissn=2057-3960&rft.volume=7&rft.issue=1&rft.spage=1&rft.epage=9&rft_id=info:doi/10.1038%2Fs41524-021-00540-6&rft.externalDBID=DOA&rft.externalDocID=oai_doaj_org_article_0ad9f008c14b404a9b3f32e830dc4b86 |
thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=2057-3960&client=summon |
thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=2057-3960&client=summon |
thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=2057-3960&client=summon |